MMsINC Database Search


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MMsINC code: MMs00731436

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(CCCOc1ccc(cc1)CC)c1cc(ccc1)C=O

InChI:

InChI=1/C18H20O3/c1-2-15-7-9-17(10-8-15)20-11-4-12-21-18-6-3-5-16(13-18)14-19/h3,5-10,13-14H,2,4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6264 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.477	SlogP: 3.90937	Reactive groups: 1

Topological Properties
Globularity: 0.012873	Sterimol/B1: 2.07492	Sterimol/B2: 3.49488	Sterimol/B3: 3.57562
Sterimol/B4: 5.29118	Sterimol/L: 20.6509

Surface and Volume Properties
Accessible surface: 583.466	Positive charged surface: 376.663	Negative charged surface: 206.803	Volume: 295.875
Hydrophobic surface: 484.217	Hydrophilic surface: 99.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.